Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -231.863296 |
Energy at 298.15K | -231.872758 |
Nuclear repulsion energy | 227.033709 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3350 | 3044 | 21.37 | |||
2 | A | 3341 | 3036 | 38.82 | |||
3 | A | 3323 | 3019 | 14.95 | |||
4 | A | 3314 | 3011 | 19.09 | |||
5 | A | 3303 | 3001 | 14.82 | |||
6 | A | 3255 | 2957 | 27.09 | |||
7 | A | 3183 | 2892 | 39.86 | |||
8 | A | 3158 | 2869 | 62.23 | |||
9 | A | 1811 | 1645 | 2.54 | |||
10 | A | 1613 | 1466 | 3.16 | |||
11 | A | 1606 | 1459 | 0.80 | |||
12 | A | 1504 | 1366 | 6.38 | |||
13 | A | 1497 | 1360 | 0.67 | |||
14 | A | 1447 | 1315 | 1.65 | |||
15 | A | 1416 | 1286 | 0.13 | |||
16 | A | 1306 | 1186 | 3.50 | |||
17 | A | 1286 | 1168 | 1.14 | |||
18 | A | 1226 | 1114 | 0.70 | |||
19 | A | 1205 | 1094 | 0.65 | |||
20 | A | 1183 | 1075 | 0.83 | |||
21 | A | 1170 | 1063 | 6.74 | |||
22 | A | 1152 | 1047 | 7.87 | |||
23 | A | 1112 | 1010 | 1.08 | |||
24 | A | 1083 | 984 | 3.61 | |||
25 | A | 1062 | 964 | 2.54 | |||
26 | A | 999 | 907 | 12.84 | |||
27 | A | 991 | 901 | 0.42 | |||
28 | A | 957 | 869 | 5.57 | |||
29 | A | 875 | 795 | 8.61 | |||
30 | A | 834 | 758 | 3.96 | |||
31 | A | 824 | 749 | 13.00 | |||
32 | A | 807 | 733 | 47.75 | |||
33 | A | 733 | 666 | 1.39 | |||
34 | A | 525 | 477 | 5.64 | |||
35 | A | 379 | 344 | 0.71 | |||
36 | A | 306 | 278 | 0.20 |
A | B | C |
---|---|---|
0.21400 | 0.15112 | 0.10756 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.649 | -0.763 | -0.386 |
C2 | -0.782 | -1.158 | -0.030 |
C3 | 0.708 | 0.742 | -0.440 |
C4 | 1.455 | -0.010 | 0.629 |
C5 | -1.462 | 0.177 | 0.201 |
C6 | -0.662 | 1.197 | -0.051 |
H7 | 1.182 | -1.359 | -1.104 |
H8 | -1.253 | -1.700 | -0.846 |
H9 | -0.832 | -1.799 | 0.848 |
H10 | 1.260 | 1.272 | -1.197 |
H11 | 1.094 | 0.060 | 1.641 |
H12 | 2.526 | -0.072 | 0.536 |
H13 | -2.477 | 0.259 | 0.548 |
H14 | -0.932 | 2.234 | 0.039 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5265 | 1.5075 | 1.4987 | 2.3842 | 2.3817 | 1.0749 | 2.1702 | 2.1876 | 2.2741 | 2.2320 | 2.2029 | 3.4187 | 3.4150 | C2 | 1.5265 | 2.4491 | 2.5992 | 1.5152 | 2.3573 | 2.2478 | 1.0881 | 1.0877 | 3.3812 | 2.7915 | 3.5277 | 2.2831 | 3.3954 | C3 | 1.5075 | 2.4491 | 1.5060 | 2.3326 | 1.4954 | 2.2539 | 3.1588 | 3.2383 | 1.0755 | 2.2237 | 2.2186 | 3.3696 | 2.2684 | C4 | 1.4987 | 2.5992 | 1.5060 | 2.9549 | 2.5306 | 2.2129 | 3.5171 | 2.9116 | 2.2393 | 1.0766 | 1.0766 | 3.9423 | 3.3292 | C5 | 2.3842 | 1.5152 | 2.3326 | 2.9549 | 1.3204 | 3.3246 | 2.1595 | 2.1724 | 3.2498 | 2.9365 | 4.0104 | 1.0756 | 2.1304 | C6 | 2.3817 | 2.3573 | 1.4954 | 2.5306 | 1.3204 | 3.3229 | 3.0618 | 3.1321 | 2.2389 | 2.6906 | 3.4815 | 2.1285 | 1.0755 | H7 | 1.0749 | 2.2478 | 2.2539 | 2.2129 | 3.3246 | 3.3229 | 2.4726 | 2.8386 | 2.6334 | 3.0912 | 2.4812 | 4.3283 | 4.3227 | H8 | 2.1702 | 1.0881 | 3.1588 | 3.5171 | 2.1595 | 3.0618 | 2.4726 | 1.7485 | 3.9079 | 3.8465 | 4.3418 | 2.6982 | 4.0455 | H9 | 2.1876 | 1.0877 | 3.2383 | 2.9116 | 2.1724 | 3.1321 | 2.8386 | 1.7485 | 4.2405 | 2.7918 | 3.7890 | 2.6517 | 4.1141 | H10 | 2.2741 | 3.3812 | 1.0755 | 2.2393 | 3.2498 | 2.2389 | 2.6334 | 3.9079 | 4.2405 | 3.0896 | 2.5321 | 4.2464 | 2.6942 | H11 | 2.2320 | 2.7915 | 2.2237 | 1.0766 | 2.9365 | 2.6906 | 3.0912 | 3.8465 | 2.7918 | 3.0896 | 1.8131 | 3.7398 | 3.3755 | H12 | 2.2029 | 3.5277 | 2.2186 | 1.0766 | 4.0104 | 3.4815 | 2.4812 | 4.3418 | 3.7890 | 2.5321 | 1.8131 | 5.0141 | 4.1859 | H13 | 3.4187 | 2.2831 | 3.3696 | 3.9423 | 1.0756 | 2.1285 | 4.3283 | 2.6982 | 2.6517 | 4.2464 | 3.7398 | 5.0141 | 2.5583 | H14 | 3.4150 | 3.3954 | 2.2684 | 3.3292 | 2.1304 | 1.0755 | 4.3227 | 4.0455 | 4.1141 | 2.6942 | 3.3755 | 4.1859 | 2.5583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 103.226 | C1 | C2 | H8 | 111.091 | |
C1 | C2 | H9 | 112.529 | C1 | C3 | C4 | 59.648 | |
C1 | C3 | C6 | 104.960 | C1 | C3 | H10 | 122.496 | |
C1 | C4 | C3 | 60.225 | C1 | C4 | H11 | 119.242 | |
C1 | C4 | H12 | 116.647 | C2 | C1 | C3 | 107.649 | |
C2 | C1 | C4 | 118.444 | C2 | C1 | H7 | 118.526 | |
C2 | C5 | C6 | 112.287 | C2 | C5 | H13 | 122.673 | |
C3 | C1 | C4 | 60.126 | C3 | C1 | H7 | 120.649 | |
C3 | C4 | H11 | 117.907 | C3 | C4 | H12 | 117.454 | |
C3 | C6 | C5 | 111.718 | C3 | C6 | H14 | 123.016 | |
C4 | C1 | H7 | 117.655 | C4 | C3 | C6 | 114.950 | |
C4 | C3 | H10 | 119.385 | C5 | C2 | H8 | 111.031 | |
C5 | C2 | H9 | 112.104 | C5 | C6 | H14 | 125.234 | |
C6 | C3 | H10 | 120.235 | C6 | C5 | H13 | 125.030 | |
H8 | C2 | H9 | 106.942 | H11 | C4 | H12 | 114.716 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.206 | |||
2 | C | -0.086 | |||
3 | C | -0.173 | |||
4 | C | -0.150 | |||
5 | C | -0.169 | |||
6 | C | -0.061 | |||
7 | H | 0.110 | |||
8 | H | 0.107 | |||
9 | H | 0.109 | |||
10 | H | 0.108 | |||
11 | H | 0.111 | |||
12 | H | 0.111 | |||
13 | H | 0.095 | |||
14 | H | 0.095 |
x | y | z | Total | |
---|---|---|---|---|
0.120 | -0.160 | -0.118 | 0.232 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.443 | 0.689 | -0.208 |
y | 0.689 | 9.079 | -0.151 |
z | -0.208 | -0.151 | 6.899 |
<r2> | 130.396 |
---|---|
(<r2>)1/2 | 11.419 |